[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C17H16N2O4S — CID 7549957

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)/C=C/c2ccsc2)c1
InChIInChI=1S/C17H16N2O4S/c1-12(20)18-14-3-2-4-15(9-14)19-16(21)10-23-17(22)6-5-13-7-8-24-11-13/h2-9,11H,10H2,1H3,(H,18,20)(H,19,21)/b6-5+
InChIKeyVEFNTGUKFQFOBW-AATRIKPKSA-N
MW344.39 g/mol
LogP2.90
Rot. Bonds6

About [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7549957) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7549957
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)/C=C/c2ccsc2)c1
InChIInChI=1S/C17H16N2O4S/c1-12(20)18-14-3-2-4-15(9-14)19-16(21)10-23-17(22)6-5-13-7-8-24-11-13/h2-9,11H,10H2,1H3,(H,18,20)(H,19,21)/b6-5+
InChIKeyVEFNTGUKFQFOBW-AATRIKPKSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549886
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567637
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549846
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549949
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7549957) is [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is CC(=O)Nc1cccc(NC(=O)COC(=O)/C=C/c2ccsc2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is VEFNTGUKFQFOBW-AATRIKPKSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12(20)18-14-3-2-4-15(9-14)19-16(21)10-23-17(22)6-5-13-7-8-24-11-13/h2-9,11H,10H2,1H3,(H,18,20)(H,19,21)/b6-5+.
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 344.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7549957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).